1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone

C21H25F3N6O — CID 95801688

IUPAC1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCc1cc2nc(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H25F3N6O/c1-12-9-19-25-17(10-18(21(22,23)24)30(19)26-12)16-5-7-28(8-6-16)20(31)11-29-15(4)13(2)14(3)27-29/h9-10,16H,5-8,11H2,1-4H3
InChIKeyQMMICTOWTBTRQG-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone

1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone (PubChem CID 95801688) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
PubChem CID95801688
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCc1cc2nc(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H25F3N6O/c1-12-9-19-25-17(10-18(21(22,23)24)30(19)26-12)16-5-7-28(8-6-16)20(31)11-29-15(4)13(2)14(3)27-29/h9-10,16H,5-8,11H2,1-4H3
InChIKeyQMMICTOWTBTRQG-UHFFFAOYSA-N
XLogP3.58
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone (CID 95801688) is 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone is Cc1cc2nc(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The InChIKey is QMMICTOWTBTRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-12-9-19-25-17(10-18(21(22,23)24)30(19)26-12)16-5-7-28(8-6-16)20(31)11-29-15(4)13(2)14(3)27-29/h9-10,16H,5-8,11H2,1-4H3.
What are the key properties of 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone has a molecular weight of 434.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 95801688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).